Receptor
PDB id Resolution Class Description Source Keywords
1LO8 1.8 Å EC: 3.1.2.23 X-RAY CRYSTAL STRUCTURE OF 4-HYDROXYBENZOYL COA THIOESTERASE WITH 4-HYDROXYBENZYL COA PSEUDOMONAS SP. CBS3 THIOESTERASE HOT DOG FOLD CATALYTIC MECHANISM HYDROLASE
Ref.: X-RAY CRYSTALLOGRAPHIC ANALYSES OF INHIBITOR AND SU COMPLEXES OF WILD-TYPE AND MUTANT 4-HYDROXYBENZOYL-THIOESTERASE. J.BIOL.CHEM. V. 277 27468 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4CA A:170;
Valid;
none;
Ki = 0.26 uM
873.656 C28 H42 N7 O17 P3 S CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1LO8 1.8 Å EC: 3.1.2.23 X-RAY CRYSTAL STRUCTURE OF 4-HYDROXYBENZOYL COA THIOESTERASE WITH 4-HYDROXYBENZYL COA PSEUDOMONAS SP. CBS3 THIOESTERASE HOT DOG FOLD CATALYTIC MECHANISM HYDROLASE
Ref.: X-RAY CRYSTALLOGRAPHIC ANALYSES OF INHIBITOR AND SU COMPLEXES OF WILD-TYPE AND MUTANT 4-HYDROXYBENZOYL-THIOESTERASE. J.BIOL.CHEM. V. 277 27468 2002
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1LO7 Kd = 0.33 uM 4CO C29 H42 N7 O18 P3 S CC(C)(CO[P....
2 1LO8 Ki = 0.26 uM 4CA C28 H42 N7 O17 P3 S CC(C)(CO[P....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1LO7 Kd = 0.33 uM 4CO C29 H42 N7 O18 P3 S CC(C)(CO[P....
2 1LO8 Ki = 0.26 uM 4CA C28 H42 N7 O17 P3 S CC(C)(CO[P....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1LO7 Kd = 0.33 uM 4CO C29 H42 N7 O18 P3 S CC(C)(CO[P....
2 1LO8 Ki = 0.26 uM 4CA C28 H42 N7 O17 P3 S CC(C)(CO[P....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4CA; Similar ligands found: 133
No: Ligand ECFP6 Tc MDL keys Tc
1 4CA 1 1
2 SOP 0.838462 0.966292
3 CMC 0.832061 0.966292
4 COS 0.828125 0.944444
5 CAO 0.828125 0.934066
6 4CO 0.824818 1
7 2CP 0.820895 0.955556
8 A1S 0.819549 0.966292
9 ACO 0.815385 0.934066
10 BCA 0.808824 0.977528
11 FYN 0.80303 0.965909
12 3KK 0.80303 0.944444
13 3CP 0.801471 0.966292
14 COF 0.801471 0.945055
15 30N 0.8 0.885417
16 OXK 0.796992 0.944444
17 COK 0.796992 0.944444
18 CO6 0.791045 0.944444
19 1VU 0.791045 0.934066
20 COA 0.790698 0.965909
21 0T1 0.790698 0.94382
22 DCA 0.789062 0.922222
23 2MC 0.785185 0.904255
24 01A 0.780142 0.945652
25 0ET 0.780142 0.945055
26 IVC 0.779412 0.955056
27 MLC 0.779412 0.944444
28 3HC 0.779412 0.955056
29 BCO 0.779412 0.944444
30 1HE 0.779412 0.945055
31 CIC 0.778571 0.966292
32 HFQ 0.776224 0.988764
33 1GZ 0.775362 0.934066
34 ETB 0.775194 0.89011
35 WCA 0.774648 0.966667
36 CAA 0.773723 0.955056
37 MCA 0.773723 0.934066
38 COO 0.773723 0.944444
39 0FQ 0.77305 0.988636
40 AMX 0.772727 0.954545
41 FAQ 0.769784 0.966292
42 MC4 0.768116 0.894737
43 SCA 0.768116 0.944444
44 CMX 0.766917 0.94382
45 SCO 0.766917 0.94382
46 COW 0.76259 0.955556
47 HGG 0.76259 0.944444
48 IRC 0.76259 0.955056
49 2KQ 0.76259 0.923913
50 BYC 0.76259 0.966292
51 FCX 0.761194 0.913043
52 FAM 0.761194 0.923077
53 YE1 0.76087 0.977273
54 TGC 0.758865 0.955556
55 MCD 0.757353 0.923077
56 UOQ 0.756944 0.945055
57 NHW 0.756944 0.945055
58 NHM 0.756944 0.945055
59 HAX 0.755556 0.923077
60 2NE 0.753521 0.966667
61 GRA 0.751773 0.944444
62 HXC 0.751773 0.923913
63 SCD 0.746377 0.94382
64 CA6 0.744526 0.877551
65 NHQ 0.743243 0.977273
66 CO8 0.741259 0.923913
67 1CZ 0.741259 0.934066
68 NMX 0.73913 0.875
69 1CV 0.737931 0.944444
70 CS8 0.737931 0.934783
71 DCC 0.736111 0.923913
72 MFK 0.736111 0.923913
73 MYA 0.736111 0.923913
74 5F9 0.736111 0.923913
75 ST9 0.736111 0.923913
76 UCC 0.736111 0.923913
77 CAJ 0.733813 0.923077
78 CA8 0.725352 0.877551
79 COT 0.723684 0.988636
80 HDC 0.721088 0.923913
81 4KX 0.721088 0.934783
82 01K 0.717105 0.966292
83 MRS 0.716216 0.923913
84 MRR 0.716216 0.923913
85 YNC 0.711409 0.934066
86 DAK 0.711409 0.956044
87 8Z2 0.706667 0.913979
88 CA3 0.703226 0.988636
89 1HA 0.699346 0.966667
90 S0N 0.693878 0.944444
91 CCQ 0.693878 0.924731
92 CA5 0.691824 0.945652
93 F8G 0.690323 0.905263
94 93P 0.6875 0.977528
95 93M 0.666667 0.977528
96 7L1 0.666667 0.934066
97 UCA 0.646341 0.945055
98 COD 0.642336 0.954545
99 CO7 0.641892 0.944444
100 OXT 0.626437 0.905263
101 JBT 0.593407 0.886598
102 4BN 0.592179 0.905263
103 5TW 0.592179 0.905263
104 BSJ 0.587571 0.956044
105 HMG 0.575949 0.912088
106 COA PLM 0.56875 0.892473
107 PLM COA 0.56875 0.892473
108 ASP ASP ASP ILE CMC NH2 0.561404 0.923077
109 PAP 0.531746 0.784091
110 ACE SER ASP ALY THR NH2 COA 0.508021 0.923077
111 SFC 0.5 0.945055
112 RFC 0.5 0.945055
113 191 0.490798 0.84
114 PPS 0.484848 0.729167
115 A3P 0.484127 0.772727
116 0WD 0.470588 0.782609
117 YAP 0.431507 0.820225
118 PTJ 0.430556 0.842697
119 3AM 0.425197 0.761364
120 PUA 0.419753 0.813187
121 A22 0.41844 0.806818
122 PAJ 0.412587 0.853933
123 A2D 0.412214 0.795455
124 3OD 0.410959 0.797753
125 ATR 0.408759 0.772727
126 AGS 0.408759 0.78022
127 SAP 0.408759 0.78022
128 TYR AMP 0.406667 0.8
129 ADP 0.402985 0.795455
130 ADQ 0.402778 0.797753
131 A2R 0.401408 0.786517
132 FYA 0.401361 0.806818
133 NJP 0.4 0.820225
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1LO8; Ligand: 4CA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1lo8.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1LO8; Ligand: 4CA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1lo8.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1LO8; Ligand: 4CA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1lo8.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1LO8; Ligand: 4CA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1lo8.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
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